Structure of PDB 4jaq Chain D Binding Site BS01

Receptor Information
>4jaq Chain D (length=352) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVIAGVFGALPPHRYSQSEITDSFVEFPGLKEHEEIIRRLHAAAKVNGRH
LVLPLQQYPSLTDFGDANEIFIEKAVDLGVEALLGALDDANLRPSDIDMI
ATATVTGVAVPSLDARIAGRLGLRPDVRRMPLFGLGCVAGAAGVARLRDY
LRGAPDDVAVLVSVELCSLTYPAVKPTVSSLVGTALFGDGAAAVVAVGDR
RAEQVRAGGPDILDSRSSLYPDSLHIMGWDVGSHGLRLRLSPDLTNLIER
YLANDVTTFLDAHRLTKDDIGAWVSHPGGPKVIDAVATSLALPPEALELT
WRSLGEIGNLSSASILHILRDTIEKRPPSGSAGLMLAMGPGFCTELVLLR
WR
Ligand information
Ligand ID14V
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)16-19(22)17-20(23)24/h2-17H2,1H3,(H,23,24)
InChIKeyDAKTXSDZCYKITO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCCCCC(=O)CC(=O)CC(=O)O
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)CC(=O)CC(O)=O
ACDLabs 12.01O=C(CC(=O)CC(=O)O)CCCCCCCCCCCCCCC
FormulaC20 H36 O4
Name3,5-dioxoicosanoic acid
ChEMBL
DrugBank
ZINCZINC000103521405
PDB chain4jaq Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jaq Crystal structure of Mycobacterium tuberculosis polyketide synthase 11 (PKS11) reveals intermediates in the synthesis of methyl-branched alkylpyrones.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		F28 V106 C138 C168 S169 T185 F188 M228 W230 P341
Binding residue
(residue number reindexed from 1)		F27 V105 C137 C167 S168 T184 F187 M227 W229 P340
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C138 F188 H277 N310
Catalytic site (residue number reindexed from 1) C137 F187 H276 N309
Enzyme Commision number 2.3.1.-
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006633 fatty acid biosynthetic process
GO:0008610 lipid biosynthetic process
GO:0009058 biosynthetic process
GO:0009715 chalcone biosynthetic process
GO:0030639 polyketide biosynthetic process
GO:0071770 DIM/DIP cell wall layer assembly
Cellular Component
GO:0034081 polyketide synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4jaq, PDBe:4jaq, PDBj:4jaq
PDBsum4jaq
PubMed23615910
UniProtP9WPF3|PKS11_MYCTU Methyl-branched alkylpyrone synthesis polyketide synthase-like Pks11 (Gene Name=pks11)

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